General method for atomistic spin-lattice dynamics with first-principles accuracy
Journal article, 2019
We present a computationally efficient and general first-principles based method for spin-lattice simulations for solids and clusters. The method is based on a coupling of atomistic spin dynamics and molecular dynamics simulations, expressed through a spin-lattice Hamiltonian, where the bilinear magnetic term is expanded up to second order in displacement. The effect of first-order spin-lattice coupling on the magnon and phonon dispersion in bcc Fe is reported as an example, and we observe good agreement with previous simulations. We also illustrate the coupled spin-lattice dynamics method on a more conceptual level, by exploring dissipation-free spin and lattice motion of small magnetic clusters (a dimer, trimer, and tetramer). The method discussed here opens the door for a quantitative description and understanding of the microscopic origin of many fundamental phenomena of contemporary interest, such as ultrafast demagnetization, magnetocalorics, and spincaloritronics.
Author
Johan Hellsvik
Royal Institute of Technology (KTH)
NORDITA
Danny Thonig
Uppsala University
Klas Modin
University of Gothenburg
Chalmers, Mathematical Sciences, Applied Mathematics and Statistics
Diana Iusan
Uppsala University
Anders Bergman
Uppsala University
Olle Eriksson
Uppsala University
Örebro University
Lars Bergqvist
Royal Institute of Technology (KTH)
Anna Delin
Uppsala University
Royal Institute of Technology (KTH)
Physical Review B
2469-9950 (ISSN) 2469-9969 (eISSN)
Vol. 99 10 104302Subject Categories
Other Physics Topics
Theoretical Chemistry
Condensed Matter Physics
DOI
10.1103/PhysRevB.99.104302